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CsTl2CuCl5

Alexandria ALEX

Alex-ID: agm005176531 · Space group: I4/mcm (#140)

Basic Information

Formula
CsTl2CuCl5
Alex-ID
agm005176531
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
555.68
ų
Cell a
8.7182
Å
Cell b
8.7182
Å
Cell c
9.5631
Å
α angle
117.12
°
β angle
117.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2CuCl5
Cs
2.00 · 11.1%
Tl
4.00 · 22.2%
Cu
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.3907
eV/atom
Corrected total energy
-57.0696
eV
Raw total energy
-57.0696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
14.6339
Total magnetisation
2.0094
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Tl2Cl3 Cs3Cu3Cl8 TlCl

Computed at

2023-01-21 11:07:20.456238

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176531).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005176531
data_agm005176531
_cell_length_a     8.71819
_cell_length_b     8.71819
_cell_length_c     9.56308
_cell_angle_alpha  117.11803
_cell_angle_beta   117.11803
_cell_angle_gamma  90.00000
_cell_volume       555.67747
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  Tl1 Tl 0.17361 0.32639 0.00000 1.00000
  Tl2 Tl 0.67361 0.17361 0.00000 1.00000
  Tl3 Tl 0.32639 0.82639 1.00000 1.00000
  Tl4 Tl 0.82639 0.67361 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.00875 0.50875 0.29475 1.00000
  Cl2 Cl 0.71400 0.21400 0.70525 1.00000
  Cl3 Cl 0.99125 0.49125 0.70525 1.00000
  Cl4 Cl 0.21400 0.99125 0.70525 1.00000
  Cl5 Cl 0.49125 0.71400 0.70525 1.00000
  Cl6 Cl 0.78600 0.00875 0.29475 1.00000
  Cl7 Cl 0.50875 0.28600 0.29475 1.00000
  Cl8 Cl 0.28600 0.78600 0.29475 1.00000
  Cl9 Cl 0.50000 0.50000 0.00000 1.00000
  Cl10 Cl 0.00000 0.00000 0.00000 1.00000
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